Gaussian 09 GINC-KIMIK2080 CBGUSER 000296942 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 140.09839999999997 0 1 AuxInfo=1/0/N:10,9,6,8,5,4,7,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s5s9;s1s2s7;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10684.inp" -scrdir="/scratch/" chk=000296942.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 3 11 23 24 25 6 7 9 12 6 8 10 13 14 15 8 11 16 17 18 10 19 20 21 22 1.2205 1.4201 1.4068 1.0187 1.0315 1.031 1.554 1.5662 1.5538 1.0974 1.5545 1.5562 1.5557 1.0953 1.0959 1.0976 1.5585 1.5167 1.1126 1.0989 1.1009 1.554 1.0983 1.1006 1.1001 1.0984 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 11 2 2 24 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 14 4 4 4 8 8 11 5 5 5 7 7 17 4 4 4 10 10 19 5 5 5 9 9 21 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 23 23 24 25 25 7 9 12 9 12 12 8 10 13 10 13 13 5 14 15 14 15 15 8 11 16 11 16 16 7 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 2 7 7 122.2124 112.4103 124.3472 109.7793 108.7603 105.0699 101.8913 101.7687 115.8932 107.2578 113.4921 115.0476 101.4623 101.7647 116.073 108.2129 113.8022 114.1199 93.878 113.7264 113.4428 113.9839 114.3102 107.3169 103.0682 111.1015 110.1549 112.7874 110.847 108.7973 103.2994 112.0811 110.5625 111.5816 112.3548 107.0482 103.286 112.5244 110.7778 112.2254 111.4666 106.6633 103.3852 111.0132 112.1686 111.4304 112.0954 106.843 118.702 126.218 115.027 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 11 11 23 23 3 3 23 23 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 8 8 8 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 8 8 8 13 13 13 4 4 4 11 11 11 16 16 16 4 4 8 8 16 16 4 4 4 19 19 19 20 20 20 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 3 3 3 3 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 10 24 25 24 25 1 7 1 7 5 14 15 5 14 15 5 14 15 8 11 16 8 11 16 8 11 16 10 19 20 10 19 20 10 19 20 4 14 15 4 14 15 4 14 15 7 17 18 7 17 18 7 17 18 9 21 22 9 21 22 9 21 22 5 17 18 5 17 18 5 17 18 1 2 1 2 1 2 5 21 22 5 21 22 5 21 22 45.5582 -68.8947 -123.2964 122.2507 4.8991 -177.5847 172.3991 -10.0848 -55.1658 -173.5136 63.4633 55.5393 -62.8084 174.1684 -178.8795 62.7728 -60.2503 33.9561 -87.0924 152.274 -72.5237 166.4278 45.7942 159.2752 38.2267 -82.4069 -35.5884 -156.832 83.8688 70.978 -50.2656 -169.5649 -161.7269 77.0296 -42.2697 56.3509 174.4866 -61.5644 -55.2404 62.8953 -173.1556 -179.7548 -61.6191 62.3299 -36.9133 -157.1631 83.4904 69.6893 -50.5606 -169.9071 -162.335 77.4152 -41.9314 34.9645 -84.6219 155.9269 -71.4281 168.9855 49.5342 160.7776 41.1912 -78.26 1.7829 122.3736 -117.3899 121.6769 -117.7324 2.504 -116.0498 4.5409 124.7774 -2.4638 -179.7632 -117.6142 65.0864 118.9678 -58.3316 0.36 119.6595 -120.6519 121.8056 -118.895 0.7937 -118.6214 0.678 120.3666 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 150 150 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4297 LenP2D= 15273. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.20D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Using GEDIIS/GDIIS optimizer. local minimum Step number 21 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00153 0.00291 0.00531 0.00675 0.01055 0.01565 0.01834 0.02173 0.02549 0.02727 0.03235 0.03704 0.04077 0.04201 0.04342 0.04482 0.04743 0.04883 0.05145 0.05326 0.05376 0.05502 0.05699 0.05975 0.06054 0.06738 0.06834 0.07110 0.07262 0.07420 0.07765 0.09161 0.10061 0.10504 0.11864 0.13196 0.14787 0.16057 0.16637 0.17751 0.21164 0.22363 0.23601 0.24169 0.24542 0.25329 0.25576 0.26154 0.27539 0.28342 0.30644 0.31758 0.33261 0.33644 0.33679 0.33698 0.33880 0.33951 0.33962 0.34087 0.34172 0.34543 0.36205 0.38821 0.42436 0.42615 0.43390 0.46803 0.87897 RFO step: Lambda=-1.57702170D-07. 1 2 0.00048272 0.00000055 0.00000067 0.00000038 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.39943 2.68707 2.63284 1.92934 1.94764 1.94747 2.93889 2.98107 2.94664 2.08416 2.94043 2.94176 2.94533 2.08309 2.08834 2.08451 2.97113 2.89364 2.09374 2.08714 2.08685 2.97747 2.08960 2.08895 2.08889 2.08887 2.14925 2.01487 2.11876 1.92187 1.92006 1.91591 1.77783 1.77708 2.03570 1.87351 1.98423 1.99080 1.76517 1.78014 2.02652 1.89993 1.97952 1.98961 1.64530 1.96652 1.97481 1.97709 1.97221 1.91649 1.78854 1.94261 1.90936 1.96419 1.95166 1.90507 1.80834 1.96347 1.92720 1.95921 1.90569 1.89837 1.80049 1.95697 1.92532 1.96651 1.93978 1.87546 1.79711 1.93638 1.95099 1.93905 1.96481 1.87637 2.11136 2.17196 1.99928 1.11672 -0.99720 -2.05097 2.11829 -0.02465 3.08172 -3.13864 -0.03227 -0.96578 -3.01534 1.08079 0.96810 -1.08146 3.01467 -3.13655 1.09707 -1.08998 0.58485 -1.51842 2.65804 -1.27481 2.90512 0.79839 2.78969 0.68643 -1.42030 -0.61508 -2.73554 1.45810 1.24510 -0.87536 -2.96491 -2.82325 1.33947 -0.75008 0.99072 3.03155 -1.05799 -0.96836 1.07247 -3.01707 3.14100 -1.10136 1.09228 -0.65130 -2.77135 1.38737 1.21483 -0.90521 -3.02969 -2.83359 1.32956 -0.79492 0.61102 -1.46464 2.72430 -1.24485 2.96267 0.86842 2.80926 0.73360 -1.36065 0.04044 2.16334 -2.01328 2.12871 -2.03157 0.07499 -2.00274 0.12017 2.22673 1.47019 -1.63477 -0.52622 2.65200 -2.70374 0.47448 0.00244 2.07625 -2.10138 2.11644 -2.09294 0.01262 -2.06065 0.01315 2.11871 -0.00022 0.00000 0.00003 0.00004 0.00001 0.00002 0.00005 0.00003 -0.00001 0.00001 -0.00001 0.00001 0.00000 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0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00004 0.00005 0.00003 0.00002 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00024 0.00002 0.00002 -0.00009 -0.00006 -0.00002 -0.00007 0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00012 0.00010 -0.00002 0.00003 -0.00002 0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00021 -0.00020 0.00024 0.00028 0.00027 -0.00006 0.00001 0.00003 0.00002 -0.00001 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00003 -0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00002 0.00001 0.00005 0.00005 0.00004 -0.00005 0.00002 -0.00009 0.00000 -0.00003 0.00006 0.00009 -0.00011 -0.00001 0.00002 -0.00002 0.00004 -0.00005 0.00002 -0.00001 -0.00003 -0.00004 0.00003 0.00000 0.00003 0.00001 0.00001 0.00009 -0.00009 -0.00002 -0.00069 -0.00032 -0.00099 -0.00017 0.00001 0.00015 0.00032 -0.00005 -0.00003 -0.00003 -0.00004 -0.00003 -0.00002 0.00000 0.00001 0.00002 0.00018 0.00019 0.00024 0.00019 0.00019 0.00025 0.00016 0.00017 0.00022 0.00014 0.00020 0.00020 0.00009 0.00014 0.00014 0.00009 0.00015 0.00015 -0.00008 -0.00011 -0.00009 -0.00008 -0.00011 -0.00009 -0.00002 -0.00004 -0.00003 0.00019 0.00010 0.00009 0.00018 0.00009 0.00008 0.00015 0.00005 0.00005 0.00015 0.00019 0.00018 0.00013 0.00017 0.00016 0.00012 0.00016 0.00015 -0.00023 -0.00021 -0.00024 -0.00016 -0.00015 -0.00018 -0.00031 -0.00029 -0.00032 0.00050 0.00032 0.00044 0.00026 0.00052 0.00034 -0.00018 -0.00024 -0.00020 -0.00021 -0.00027 -0.00024 -0.00024 -0.00030 -0.00027 -0.00007 0.00012 0.00014 0.00000 0.00002 0.00000 0.00007 -0.00008 0.00002 0.00000 -0.00001 0.00002 0.00004 0.00000 -0.00001 0.00000 0.00013 0.00003 0.00004 -0.00004 0.00003 -0.00005 0.00001 -0.00001 0.00000 -0.00002 0.00004 0.00007 -0.00008 0.00004 0.00015 0.00003 0.00011 0.00001 -0.00002 -0.00002 0.00007 -0.00013 0.00001 -0.00002 -0.00001 0.00003 -0.00002 0.00001 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-0.00003 -0.00003 -0.00022 -0.00012 0.00016 0.00002 -0.00007 -0.00006 0.00005 -0.00014 0.00003 0.00002 -0.00003 0.00003 0.00003 0.00000 0.00000 0.00001 0.00002 0.00013 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00002 0.00028 -0.00027 0.00028 0.00043 0.00030 0.00006 0.00002 0.00000 0.00000 0.00005 -0.00011 0.00004 -0.00004 0.00000 0.00003 0.00001 -0.00003 -0.00004 0.00002 0.00005 -0.00004 -0.00003 0.00003 -0.00002 0.00030 0.00008 -0.00007 -0.00003 -0.00023 0.00001 -0.00008 0.00006 0.00004 -0.00008 0.00006 0.00000 -0.00003 0.00001 -0.00003 0.00005 0.00000 -0.00002 -0.00006 0.00005 -0.00001 0.00001 0.00003 -0.00007 0.00013 -0.00005 -0.00239 -0.00323 -0.00097 -0.00180 0.00033 0.00063 -0.00118 -0.00088 -0.00004 0.00002 -0.00008 -0.00002 0.00005 -0.00005 -0.00015 -0.00008 -0.00018 0.00011 0.00005 0.00009 0.00006 0.00001 0.00005 0.00018 0.00012 0.00016 0.00015 0.00020 0.00021 0.00022 0.00027 0.00028 0.00020 0.00025 0.00027 -0.00009 -0.00010 -0.00012 -0.00012 -0.00013 -0.00015 -0.00005 -0.00007 -0.00008 0.00010 0.00009 0.00004 0.00008 0.00007 0.00002 0.00008 0.00007 0.00001 0.00023 0.00028 0.00025 0.00020 0.00025 0.00022 0.00018 0.00023 0.00020 -0.00013 -0.00021 -0.00017 0.00018 0.00010 0.00014 -0.00019 -0.00027 -0.00023 0.00048 0.00017 0.00036 0.00006 0.00062 0.00031 -0.00022 -0.00030 -0.00027 -0.00027 -0.00035 -0.00032 -0.00025 -0.00034 -0.00030 2.39921 2.68695 2.63299 1.92937 1.94757 1.94741 2.93894 2.98092 2.94668 2.08418 2.94040 2.94179 2.94535 2.08309 2.08833 2.08452 2.97115 2.89377 2.09376 2.08713 2.08686 2.97744 2.08961 2.08894 2.08890 2.08886 2.14927 2.01516 2.11849 1.92215 1.92049 1.91621 1.77788 1.77710 2.03570 1.87350 1.98428 1.99068 1.76521 1.78010 2.02652 1.89996 1.97952 1.98958 1.64526 1.96654 1.97486 1.97705 1.97219 1.91652 1.78851 1.94291 1.90943 1.96412 1.95162 1.90484 1.80835 1.96339 1.92726 1.95925 1.90561 1.89843 1.80049 1.95694 1.92533 1.96648 1.93984 1.87546 1.79709 1.93633 1.95103 1.93904 1.96482 1.87640 2.11129 2.17209 1.99923 1.11432 -1.00043 -2.05194 2.11649 -0.02432 3.08235 -3.13982 -0.03315 -0.96582 -3.01532 1.08071 0.96808 -1.08141 3.01462 -3.13669 1.09699 -1.09016 0.58495 -1.51836 2.65813 -1.27474 2.90512 0.79843 2.78987 0.68655 -1.42014 -0.61493 -2.73534 1.45831 1.24532 -0.87509 -2.96463 -2.82305 1.33972 -0.74981 0.99063 3.03145 -1.05811 -0.96848 1.07234 -3.01722 3.14094 -1.10142 1.09220 -0.65120 -2.77125 1.38740 1.21491 -0.90514 -3.02967 -2.83351 1.32962 -0.79490 0.61125 -1.46436 2.72455 -1.24466 2.96292 0.86864 2.80944 0.73383 -1.36045 0.04030 2.16314 -2.01345 2.12889 -2.03147 0.07513 -2.00293 0.11990 2.22650 1.47068 -1.63460 -0.52585 2.65206 -2.70312 0.47479 0.00222 2.07594 -2.10165 2.11617 -2.09329 0.01230 -2.06090 0.01282 2.11841 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000219 0.000025 0.003646 0.000483 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.836419e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 1 2 2 2 3 3 4 4 4 4 5 5 5 5 6 6 7 7 7 8 8 9 9 9 10 10 11 3 11 23 24 25 6 7 9 12 6 8 10 13 14 15 8 11 16 17 18 10 19 20 21 22 1.2697 1.4219 1.3932 1.021 1.0306 1.0306 1.5552 1.5775 1.5593 1.1029 1.556 1.5567 1.5586 1.1023 1.1051 1.1031 1.5723 1.5312 1.108 1.1045 1.1043 1.5756 1.1058 1.1054 1.1054 1.1054 -DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 3 3 11 2 2 24 6 6 6 7 7 9 6 6 6 8 8 10 4 4 4 5 5 14 4 4 4 8 8 11 5 5 5 7 7 17 4 4 4 10 10 19 5 5 5 9 9 21 1 1 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 23 23 24 25 25 7 9 12 9 12 12 8 10 13 10 13 13 5 14 15 14 15 15 8 11 16 11 16 16 7 17 18 17 18 18 10 19 20 19 20 20 9 21 22 21 22 22 2 7 7 123.1428 115.4437 121.3963 110.1151 110.0112 109.7736 101.862 101.819 116.6368 107.344 113.6882 114.0643 101.1369 101.9946 116.1111 108.8579 113.4179 113.9963 94.2689 112.6733 113.1481 113.2789 112.9995 109.8066 102.4756 111.3033 109.398 112.5396 111.8217 109.1525 103.6105 112.4988 110.4207 112.2543 109.1883 108.7689 103.1604 112.1263 110.3126 112.6725 111.1415 107.4559 102.967 110.9466 111.7834 111.0993 112.5755 107.5079 120.9719 124.4443 114.5502 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 11 11 23 23 3 3 23 23 7 7 7 9 9 9 12 12 12 6 6 6 9 9 9 12 12 12 6 6 6 7 7 7 12 12 12 8 8 8 10 10 10 13 13 13 6 6 6 10 10 10 13 13 13 6 6 6 8 8 8 13 13 13 4 4 4 11 11 11 16 16 16 4 4 8 8 16 16 4 4 4 19 19 19 20 20 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 3 3 3 3 11 11 11 11 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 11 11 11 11 11 11 10 10 10 10 10 10 10 10 24 25 24 25 1 7 1 7 5 14 15 5 14 15 5 14 15 8 11 16 8 11 16 8 11 16 10 19 20 10 19 20 10 19 20 4 14 15 4 14 15 4 14 15 7 17 18 7 17 18 7 17 18 9 21 22 9 21 22 9 21 22 5 17 18 5 17 18 5 17 18 1 2 1 2 1 2 5 21 22 5 21 22 5 21 63.9832 -57.1356 -117.512 121.3693 -1.4124 176.5693 -179.8306 -1.849 -55.3353 -172.7665 61.9247 55.4681 -61.9631 172.7281 -179.711 62.8578 -62.4511 33.5092 -86.9988 152.2944 -73.041 166.451 45.7441 159.8377 39.3297 -81.3771 -35.2415 -156.7349 83.5427 71.339 -50.1544 -169.8768 -161.7606 76.7461 -42.9763 56.7641 173.6952 -60.6184 -55.4831 61.448 -172.8656 179.9658 -63.1031 62.5833 -37.3169 -158.7864 79.4903 69.6046 -51.8649 -173.5882 -162.3525 76.178 -45.5453 35.0089 -83.9177 156.0906 -71.3248 169.7486 49.7569 160.9588 42.0322 -77.9594 2.3169 123.9504 -115.3524 121.9659 -116.4006 4.2966 -114.7484 6.885 127.5822 84.2359 -93.6656 -30.1501 151.9484 -154.9131 27.1854 0.14 118.9601 -120.4002 121.2632 -119.9167 0.723 -118.0665 0.7537 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,9,6,8,5,4,7,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s5s9;s1s2s7;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.262274 0.000000 2.754768 1.420111 0.000000 2.842427 3.826824 5.017077 0.000000 4.198928 4.438125 5.681380 2.271193 0.000000 3.343281 4.369678 5.450451 1.554039 1.554514 0.000000 2.444901 2.466714 3.808184 1.566236 2.442707 2.423058 0.000000 3.524190 3.085474 4.392041 2.446633 1.556241 2.408298 1.558535 0.000000 4.341569 4.965497 6.280309 1.553777 2.440148 2.411275 2.512223 2.969182 0.000000 5.037153 5.298585 6.653169 2.436956 1.555718 2.413080 2.948407 2.521022 1.553954 0.000000 1.220512 1.406785 2.475004 2.542424 3.569740 3.164402 1.516695 2.561342 3.861014 4.379601 0.000000 2.577163 4.065529 5.072528 1.097423 3.318843 2.260284 2.242266 3.424502 2.249974 3.431377 2.697926 0.000000 4.992403 5.127980 6.282361 3.317607 1.095271 2.261148 3.428665 2.235467 3.423811 2.238860 4.396432 4.318781 0.000000 4.167335 5.428956 6.461716 2.233077 2.236635 1.095921 3.432650 3.420773 2.696398 2.702209 4.168660 2.682683 2.681644 0.000000 2.870145 4.049536 4.917214 2.230907 2.241891 1.097601 2.708490 2.689987 3.420614 3.427007 2.911132 2.665088 2.691359 1.766879 0.000000 3.134391 2.725242 4.092417 2.211722 3.178884 3.371521 1.112566 2.213818 2.634803 3.236602 2.150723 2.742985 4.179826 4.290044 3.794778 0.000000 4.393245 3.493824 4.832482 3.226345 2.217026 3.377571 2.212809 1.098893 3.336367 2.709003 3.291304 4.221362 2.722343 4.308315 3.773159 2.360151 0.000000 3.478503 2.833111 3.928884 3.198252 2.199376 2.845716 2.223976 1.100866 3.982030 3.485136 2.593225 4.046797 2.493523 3.868463 2.704719 2.992857 1.768842 0.000000 4.666445 4.987570 6.330210 2.219923 3.220727 3.381254 2.697417 3.339178 1.098337 2.216369 4.055695 2.741240 4.218003 3.778804 4.307443 2.343959 3.430845 4.408600 0.000000 4.953380 5.896635 7.148471 2.199768 3.192628 2.855186 3.482289 3.983405 1.100644 2.208625 4.688336 2.517098 4.050341 2.717814 3.877391 3.633482 4.404813 4.941784 1.763816 0.000000 5.874454 6.324984 7.647810 3.196499 2.204028 2.866624 3.970491 3.486680 2.207728 1.100061 5.340049 4.069548 2.501621 2.737040 3.895674 4.308647 3.694217 4.339762 2.951561 2.358704 0.000000 5.627352 5.474875 6.876496 3.208348 2.217261 3.377634 3.294468 2.702400 2.214782 1.098379 4.784472 4.215031 2.732342 3.783509 4.307988 3.292443 2.425199 3.694190 2.382599 2.958937 1.765438 0.000000 3.198722 1.018747 2.039033 4.211495 4.442168 4.719651 2.683500 2.930160 5.114620 5.241925 2.152692 4.647143 5.054707 5.811452 4.523234 2.735038 3.027094 2.676361 5.039075 6.136235 6.299563 5.221868 0.000000 2.611069 2.017947 1.031500 5.100703 5.682082 5.290736 4.085318 4.564763 6.490287 6.810580 2.662085 5.114238 6.189612 6.237955 4.579308 4.604325 5.176454 3.958086 6.704229 7.292041 7.728654 7.162191 2.736399 0.000000 2.819188 2.005378 1.031035 5.251259 6.272578 5.885048 4.171721 5.039301 6.520568 7.108373 2.791229 5.109037 6.979018 6.845082 5.397811 4.324640 5.490898 4.731601 6.488478 7.314883 8.107671 7.362267 2.720538 1.637085 0.000000 2.6532638 0.6691906 0.6290629 -9.89896 -9.89791 -9.89549 -9.88623 -9.88577 -9.88193 -0.97669 -0.89173 -0.79653 -0.73342 -0.67659 -0.65439 -0.62830 -0.56819 -0.53560 -0.49851 -0.48021 -0.46276 -0.45294 -0.44903 -0.43831 -0.41628 -0.38617 -0.35887 -0.35203 -0.35085 -0.31793 -0.31047 -0.29704 -0.29346 -0.28721 -0.28300 -0.26822 -0.25981 -0.22641 -0.21274 -0.20450 -0.01820 0.05009 0.07026 0.07910 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AuxInfo=1/0/N:10,9,6,8,5,4,7,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s5s9;s1s2s7;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318201 0.000000 2.826050 1.421938 0.000000 3.303644 3.347243 4.597009 0.000000 3.852064 4.817918 6.051332 2.280361 0.000000 3.360675 4.324977 5.419870 1.555192 1.556008 0.000000 2.481188 2.461430 3.814007 1.577512 2.459117 2.432232 0.000000 2.951256 3.784482 5.014658 2.456038 1.556712 2.404215 1.572256 0.000000 4.731038 4.539500 5.886791 1.559296 2.452316 2.417313 2.527157 2.985450 0.000000 5.009812 5.376073 6.734393 2.456151 1.558599 2.420412 2.974358 2.533979 1.575608 0.000000 1.269724 1.393237 2.475733 2.566795 3.596305 3.184959 1.531249 2.581166 3.890009 4.417858 0.000000 3.487894 3.149589 4.230618 1.102890 3.335912 2.274413 2.258957 3.443588 2.247276 3.450937 2.732539 0.000000 4.431992 5.728559 6.886051 3.332787 1.102325 2.268494 3.449131 2.236620 3.444805 2.245387 4.423298 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4.716640 2.507283 4.066470 2.690624 3.886231 3.638279 4.451123 4.931477 1.782701 0.000000 5.870050 6.357643 7.685522 3.210518 2.209742 2.869621 3.996853 3.502212 2.226742 1.105392 5.376885 4.081352 2.511056 2.714607 3.899519 4.329902 3.733153 4.358577 2.985474 2.372269 0.000000 5.496866 5.709195 7.106654 3.234435 2.220315 3.388322 3.323083 2.716738 2.245364 1.105384 4.824979 4.242352 2.734748 3.779237 4.308759 3.322297 2.459281 3.728080 2.426234 2.992447 1.782959 0.000000 3.238994 1.020964 2.076460 3.400802 5.054957 4.651091 2.614092 4.066664 4.316555 5.319100 2.113181 3.156787 6.053078 5.508262 4.683727 2.284397 4.447334 4.387170 4.015786 5.027381 6.312498 5.559293 0.000000 2.863078 2.022905 1.030647 5.202957 6.344865 5.877210 4.192412 5.156971 6.492044 7.159095 2.783710 5.000719 7.082303 6.820495 5.381589 4.350525 5.640904 4.847505 6.452852 7.249464 8.145609 7.449777 2.741746 0.000000 2.795589 2.021604 1.030559 4.642050 6.152524 5.297462 4.134334 5.307173 6.055081 6.923323 2.739614 4.143049 6.944279 6.061903 4.769198 4.483825 6.031998 5.103808 6.172059 6.602678 7.788640 7.436957 2.759616 1.686103 0.000000 2.5546045 0.6708693 0.6203152 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4289 LenP2D= 15246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.29D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.032047095123 -496.977507264896 0.054539830228 -497.224807817369 -0.247300552473 -497.239313985599 -0.014506168231 -497.295728443126 -0.056414457527 -497.298581581613 -0.002853138486 -497.298838736538 -0.000257154925 -497.298856221779 -0.000017485241 -497.299102507486 -0.000246285707 -497.299102706739 -0.000000199253 -497.299102790371 -0.000000083633 -497.299102818501 -0.000000028130 -497.299102822226 -0.000000003725 -497.299102822624 -0.000000000398 -497.299102822666 -0.000000000042 -497.299102822685 -0.000000000019 -497.299102823 16 4.951797812341e+02 -2.466312702910e+03 8.202813699660e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.28004355e-01 6.71273277e-01 2.85168782e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 8 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.015752043 -0.060631624 -0.027693547 -0.004858260 0.007221406 -0.000681432 0.007025934 -0.008931454 -0.001380347 0.000947728 -0.000245964 0.001820486 -0.000214713 -0.001118430 0.000309296 0.002095841 0.003024839 0.002855570 -0.004580921 -0.009339213 0.004733997 -0.006006670 0.006823278 -0.003923028 0.001749986 -0.005892540 0.001266297 -0.003748674 0.004085792 -0.003748549 -0.000766009 0.054927315 0.028683954 0.001459059 -0.000848852 0.000811920 -0.001474127 0.003179481 -0.003199338 -0.005964887 -0.002713908 0.000557820 0.004470928 0.001493552 -0.001117904 0.001427356 -0.000880280 -0.003204963 -0.002088013 0.003906929 0.001549862 0.002596475 -0.000311691 -0.002519406 0.002038307 0.000621191 0.004505306 -0.001472001 -0.002715476 -0.000968150 -0.002701576 -0.000912444 -0.002106732 -0.000113336 0.004729452 0.001494778 -0.005995280 -0.000034618 0.001822983 -0.001951112 0.003517799 -0.005182282 0.002371921 0.001045460 0.005313409 0.060631624 0.011201115 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -497.306685136973 -497.306783957998 -0.000098821025 -497.306784273940 -0.000000315942 -497.307070998815 -0.000286724875 -497.307070997007 0.000000001809 -497.307071354050 -0.000000357043 -497.307071398458 -0.000000044409 -497.307071401541 -0.000000003083 -497.307071401701 -0.000000000160 -497.307071401841 -0.000000000140 -497.307071401829 0.000000000013 -497.307071402 11 4.948167997206e+02 -2.457958093711e+03 8.163737730873e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=47418564. IVT= 77388 IEndB= 77388 NGot= 402653184 MDV= 356577361 LenX= 356577361 LenY= 356557876 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.732795 -14.048812 -14.019910 -9.995971 -9.912108 -9.906466 -9.895222 -9.892611 -9.888153 -9.886454 -9.882376 -0.952273 -0.888174 -0.791790 -0.738890 -0.672307 -0.652336 -0.624695 -0.567689 -0.530039 -0.499278 -0.480315 -0.464746 -0.460725 -0.448298 -0.434140 -0.419138 -0.378846 -0.352356 -0.345425 -0.341379 -0.316833 -0.305048 -0.301549 -0.289974 -0.286954 -0.280665 -0.265787 -0.257463 -0.225229 -0.215539 -0.201321 -0.025344 0.049198 0.064649 0.081473 0.099081 0.102408 0.113207 0.120423 0.124614 0.131304 0.137656 0.143704 0.144591 0.166868 0.173606 0.174507 0.182146 0.186786 0.202248 0.210363 0.224355 0.231862 0.254682 0.270514 0.278704 0.282883 0.291597 0.298586 0.301401 0.319931 0.329121 0.336670 0.375602 0.382639 0.390723 0.401945 0.423971 0.427224 0.436224 0.444488 0.452253 0.459292 0.462642 0.476798 0.480181 0.492912 0.495012 0.513812 0.528762 0.542375 0.548398 0.590316 0.616456 0.640573 0.667922 0.696292 0.763971 0.775431 0.828963 0.858045 0.864854 0.917041 0.927890 0.939295 0.949296 0.971744 1.003099 1.025587 1.030743 1.049771 1.088180 1.116587 1.124003 1.136131 1.186934 1.213523 1.225127 1.226582 1.265207 1.323727 1.391313 1.434966 1.473922 1.488792 1.709862 22.424855 22.528548 22.601459 22.623061 22.648289 22.672315 22.682847 22.686414 31.405436 31.471603 41.565045 29.117717 22.046898 22.050516 15.956602 15.957125 15.958661 15.958997 15.958192 15.958340 15.957354 15.956856 2.315991 2.302584 1.296595 1.909274 1.496326 1.449374 1.411700 1.626740 1.543291 1.320330 1.404656 1.291693 1.334779 1.294244 1.100400 0.998530 1.409629 1.316999 1.844959 1.313717 1.281492 1.228951 1.251209 1.297328 1.368695 1.335218 1.287852 1.395207 1.979311 1.878233 2.245836 2.139031 1.582947 1.256641 1.099184 1.496761 1.214066 1.144970 1.387262 1.130945 1.149798 1.291000 1.341053 1.539466 1.449294 1.455724 1.314949 1.241511 1.456260 1.224649 1.582022 1.268007 1.635286 1.712133 1.676272 1.532849 1.295061 1.584257 1.220281 1.555282 1.305770 1.376687 1.839858 1.511306 2.514100 1.635524 1.823870 1.847940 1.570151 2.367882 2.319941 2.775687 2.220867 2.994152 2.106514 2.175785 2.073629 2.013856 2.425514 2.002411 1.887707 2.181350 1.682956 2.031371 1.588608 1.811122 1.679778 2.491919 2.565092 2.675587 2.752185 2.813036 2.906057 2.876424 3.111148 2.976513 2.927337 2.947315 3.112868 3.149802 3.117515 2.784898 2.649042 2.869806 2.981316 2.782601 2.779250 2.810408 2.850138 2.870838 2.903950 3.141255 3.226007 3.016802 3.129267 5.152301 57.415754 57.412168 57.415319 57.411508 57.412123 57.375060 57.371951 57.374357 80.090750 80.055416 105.844260 4.948167997206D+02 PT2374S 2018-04-22T02:04:46.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C H H H H H H H H H H H H H H -0.225408 -0.408218 -0.499659 -0.178139 -0.127358 -0.518612 -0.196793 -0.520555 -0.495641 -0.461010 0.164233 0.271539 0.237100 0.225223 0.252089 0.244629 0.206426 0.238277 0.206755 0.234072 0.233134 0.202518 0.321670 0.297585 0.296143 0.00000 -9.90647 -9.89522 -9.89261 -9.88815 -9.88645 -9.88238 -0.95227 -0.88817 -0.79179 -0.73889 -0.67231 -0.65234 -0.62469 -0.56769 -0.53004 -0.49928 -0.48032 -0.46475 -0.46073 -0.44830 -0.43414 -0.41914 -0.37885 -0.35236 -0.34542 -0.34138 -0.31683 -0.30505 -0.30155 -0.28997 -0.28695 -0.28066 -0.26579 -0.25746 -0.22523 -0.21554 -0.20132 -0.02534 0.04920 0.06465 0.08147 0.09908 0.10241 0.11321 0.12042 0.12461 0.13130 0.13766 0.14370 0.14459 0.16687 0.17361 0.17451 0.18215 0.18679 0.20225 0.21036 0.22436 0.23186 0.25468 0.27051 0.27870 0.28288 0.29160 0.29859 0.30140 0.31993 0.32912 0.33667 0.37560 0.38264 0.39072 0.40195 0.42397 0.42722 0.43622 0.44449 0.45225 0.45929 0.46264 0.47680 0.48018 0.49291 0.49501 0.51381 0.52876 0.54237 0.54840 0.59032 0.61646 0.64057 0.66792 0.69629 0.76397 0.77543 0.82896 0.85805 0.86485 0.91704 0.92789 0.93930 0.94930 0.97174 1.00310 1.02559 1.03074 1.04977 1.08818 1.11659 1.12400 1.13613 1.18693 1.21352 1.22513 1.22658 1.26521 1.32373 1.39131 1.43497 1.47392 1.48879 1.70986 22.42485 22.52855 22.60146 22.62306 22.64829 22.67232 22.68285 22.68641 31.40544 31.47160 41.56504 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 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0.00472 0.00691 -0.06865 0.05292 0.01440 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 H 1S 2S 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 H 1S|2S|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S 1.13252 0.85920 0.97237 0.85178 1.28805 1.04041 1.05001 0.43970 0.39313 0.23939 1.15920 0.83116 0.82737 0.70447 0.89285 1.20069 0.98825 0.12082 0.48873 0.16915 1.15943 0.83103 0.85157 0.76988 0.85949 0.97339 1.19505 0.20618 0.19642 0.46305 1.17441 0.81405 0.72722 0.58661 0.86437 0.86074 0.86088 0.10383 0.14704 0.05281 1.17439 0.81414 0.72707 0.56915 0.86410 0.84616 0.88586 0.05093 0.03932 0.14878 1.17432 0.81417 0.72357 0.64155 0.90168 0.87745 0.87285 0.23453 0.13960 0.12957 1.17433 0.81404 0.72275 0.61541 0.85490 0.86463 0.90194 0.04590 0.06642 0.12680 1.17431 0.81419 0.72298 0.65522 0.87109 0.88683 0.89413 0.13063 0.16268 0.20632 1.17434 0.81421 0.72424 0.63177 0.85366 0.89988 0.88789 0.11146 0.22669 0.15397 1.17434 0.81424 0.72395 0.63321 0.89058 0.90099 0.85126 0.16705 0.19320 0.10322 1.17459 0.81393 0.79167 0.25819 0.90218 0.71988 0.84260 0.11116 0.17646 0.02894 0.51852 0.23429 0.51852 0.24634 0.51496 0.26671 0.51210 0.22193 0.51718 0.27467 0.51614 0.28447 0.51020 0.22081 0.51621 0.28056 0.51580 0.25498 0.51633 0.25644 0.51588 0.28277 0.49409 0.18718 0.49748 0.19830 0.49734 0.19861 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C H H H H H H H H H H H H H H -0.266569 -0.382698 -0.505494 -0.191982 -0.119913 -0.509292 -0.187116 -0.518382 -0.478108 -0.452040 0.180405 0.247190 0.235140 0.218335 0.265967 0.208153 0.199386 0.268985 0.203236 0.229220 0.227235 0.201351 0.318733 0.304212 0.304046 0.00000 -3.90868674e-01 -2.76819570e-02 8.59481247e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.9935 -0.0704 2.1846 2.4009 -66.1318 -64.7148 -69.8508 0.2049 1.0579 1.9207 0.7674 2.1843 -2.9517 0.2049 1.0579 1.9207 10.8286 -43.6074 13.5467 5.3495 -13.7982 -17.0175 -10.4319 -13.0612 2.0798 3.8860 -1802.5071 -314.9318 -395.2518 7.7375 -139.5976 -23.5387 27.8717 -15.9027 33.7856 -329.7240 -423.8164 -119.8351 19.3411 -14.8967 -10.2131 0 -497.3070714 8.005E-9 4.596E-5 0.5705198,1.6239691,-2.194489,0.1523748,0.7865404,1.4280147 C01 [X(C8H14N2O1)] -0.3908687 -0.027682 0.8594812 @ -0.000022216 0.000035892 0.000219677 0.000116012 -0.000014603 -0.000041965 -0.000068458 0.000033861 -0.000009037 -0.000009433 0.000060163 0.000051296 -0.000007198 0.000021937 -0.000008612 -0.000040260 -0.000039811 -0.000029742 0.000060739 -0.000125552 0.000022575 -0.000023506 0.000030924 -0.000043793 -0.000009790 -0.000018105 0.000001224 0.000006056 -0.000016865 -0.000003955 -0.000041342 0.000074200 -0.000182326 -0.000009923 -0.000020225 -0.000001507 -0.000000018 -0.000007362 0.000006099 0.000009218 0.000005965 -0.000005546 -0.000015635 0.000006036 0.000002460 -0.000007519 0.000025766 -0.000019760 -0.000006261 -0.000017536 0.000007827 0.000021304 0.000010961 0.000027872 -0.000000818 -0.000012650 -0.000008715 0.000010674 -0.000005843 -0.000002064 0.000005428 -0.000003837 0.000003067 0.000003234 -0.000019786 -0.000001809 -0.000036451 0.000013469 0.000032805 0.000010175 -0.000000920 -0.000023008 0.000055986 -0.000016077 0.000006941 140.09839999999997 AuxInfo=1/0/N:10,9,6,8,5,4,7,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s5s9;s1s2s7;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000296942 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 69 C1[X(C8H14N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 140.09839999999997 0 1 AuxInfo=1/0/N:10,9,6,8,5,4,7,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s5s9;s1s2s7;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11655.inp" -scrdir="/scratch/" chk=000296942-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296942 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 16 14 14 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000341 0.000094 0.083025 0.023621 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.347482e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 649.4604662586 138 320 138 42 42 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,9,6,8,5,4,7,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s5s9;s1s2s7;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.318200 0.000000 2.826049 1.421938 0.000000 3.303644 3.347244 4.597009 0.000000 3.852064 4.817918 6.051331 2.280361 0.000000 3.360676 4.324978 5.419871 1.555192 1.556008 0.000000 2.481188 2.461431 3.814007 1.577512 2.459117 2.432233 0.000000 2.951255 3.784482 5.014658 2.456038 1.556712 2.404215 1.572256 0.000000 4.731038 4.539500 5.886791 1.559296 2.452316 2.417313 2.527157 2.985451 0.000000 5.009812 5.376073 6.734393 2.456151 1.558599 2.420412 2.974358 2.533979 1.575608 0.000000 1.269724 1.393237 2.475734 2.566795 3.596305 3.184959 1.531248 2.581165 3.890009 4.417857 0.000000 3.487894 3.149590 4.230619 1.102889 3.335911 2.274413 2.258957 3.443588 2.247275 3.450937 2.732538 0.000000 4.431992 5.728560 6.886052 3.332787 1.102325 2.268495 3.449131 2.236620 3.444805 2.245387 4.423298 4.342372 0.000000 4.340714 5.240722 6.286816 2.228196 2.236418 1.105100 3.444077 3.421340 2.683039 2.691154 4.198022 2.687613 2.690933 0.000000 2.683803 4.132270 5.015825 2.232519 2.231412 1.103074 2.699743 2.660010 3.428852 3.430412 2.910029 2.691166 2.682671 1.806690 0.000000 3.317274 2.541764 3.954771 2.208419 3.189766 3.369868 1.107958 2.234866 2.635561 3.256286 2.164606 2.738807 4.198179 4.284491 3.779837 0.000000 3.799202 4.323065 5.582826 3.257444 2.226895 3.387417 2.237662 1.104468 3.381127 2.742958 3.312735 4.259350 2.723107 4.320903 3.750757 2.405550 0.000000 2.442118 3.866668 4.878552 3.164812 2.200563 2.802604 2.198367 1.104311 3.979297 3.501736 2.550987 4.016335 2.508564 3.840116 2.615507 2.993822 1.795611 0.000000 5.114142 4.464567 5.845603 2.225528 3.238267 3.390465 2.706157 3.359590 1.105766 2.246867 4.077963 2.733756 4.245620 3.772301 4.313959 2.338946 3.483415 4.415053 0.000000 5.502392 5.279862 6.548410 2.202294 3.200725 2.855104 3.498511 3.998117 1.105426 2.227304 4.716640 2.507283 4.066470 2.690624 3.886230 3.638278 4.451123 4.931477 1.782701 0.000000 5.870051 6.357643 7.685522 3.210518 2.209743 2.869621 3.996853 3.502213 2.226742 1.105392 5.376885 4.081352 2.511056 2.714607 3.899519 4.329901 3.733153 4.358578 2.985474 2.372268 0.000000 5.496867 5.709196 7.106655 3.234435 2.220315 3.388322 3.323083 2.716738 2.245364 1.105385 4.824979 4.242352 2.734749 3.779237 4.308760 3.322297 2.459281 3.728080 2.426234 2.992447 1.782959 0.000000 3.238994 1.020965 2.076460 3.400802 5.054957 4.651092 2.614092 4.066664 4.316555 5.319099 2.113181 3.156787 6.053078 5.508262 4.683727 2.284398 4.447335 4.387170 4.015787 5.027381 6.312499 5.559293 0.000000 2.863077 2.022904 1.030647 5.202957 6.344864 5.877210 4.192411 5.156970 6.492043 7.159094 2.783711 5.000719 7.082303 6.820495 5.381589 4.350525 5.640904 4.847506 6.452852 7.249464 8.145609 7.449777 2.741746 0.000000 2.795588 2.021604 1.030559 4.642049 6.152523 5.297463 4.134334 5.307172 6.055081 6.923323 2.739614 4.143050 6.944279 6.061903 4.769197 4.483825 6.031998 5.103808 6.172059 6.602678 7.788640 7.436958 2.759616 1.686102 0.000000 C8H14N2O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 140.09839999999997 AuxInfo=1/0/N:10,9,6,8,5,4,7,11,3,2,1/CRV:8.3,11.1/rA:25O1NNCCCCCCCC3HHHHHHHHHHHHHH/rB:;s2;;;s4s5;s4;s5s7;s4;s5s9;s1s2s7;s4;s5;s6;s6;s7;s8;s8;s9;s9;s10;s10;s2;s3;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;; 2.5546047 0.6708693 0.6203152 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 4465 NPrTT= 22428 LenC2= 4289 LenP2D= 15246. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 138 RedAO= T EigKep= 1.29D-03 NBF= 138 NBsUse= 138 1.00D-06 EigRej= -1.00D+00 NBFU= 138 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 137 137 137 137 137 MxSgAt= 25 MxSgA2= 25. 1 Closed 1 0 1 -497.036802745108 -496.926053480518 0.110749264589 -497.218485193026 -0.292431712508 -497.262511682331 -0.044026489305 -497.300361260296 -0.037849577964 -497.306357478438 -0.005996218142 -497.306809533439 -0.000452055002 -497.306834917057 -0.000025383617 -497.307058374056 -0.000223456999 -497.307057706434 0.000000667622 -497.307058790274 -0.000001083841 -497.307058908488 -0.000000118214 -497.307058942302 -0.000000033814 -497.307058942906 -0.000000000604 -497.307058942997 -0.000000000091 -497.307058942997 0.000000000000 -497.307058943 16 4.948168707784e+02 -2.457958176569e+03 8.163737805888e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=47418796. IVT= 77620 IEndB= 77620 NGot= 402653184 MDV= 356577129 LenX= 356577129 LenY= 356557644 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 25. Will process 26 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652792 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=47348505. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 9591 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 5.17D-15 1.28D-09 XBig12= 1.11D+02 5.09D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 5.17D-15 1.28D-09 XBig12= 5.56D+01 2.48D+00. 75 vectors produced by pass 2 Test12= 5.17D-15 1.28D-09 XBig12= 1.05D-01 3.74D-02. 75 vectors produced by pass 3 Test12= 5.17D-15 1.28D-09 XBig12= 4.45D-05 6.04D-04. 37 vectors produced by pass 4 Test12= 5.17D-15 1.28D-09 XBig12= 2.31D-09 4.60D-06. 3 vectors produced by pass 5 Test12= 5.17D-15 1.28D-09 XBig12= 1.14D-13 3.49D-08. 2 vectors produced by pass 6 Test12= 5.17D-15 1.28D-09 XBig12= 1.15D-16 1.38D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 342 with 78 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 96.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 116.714 0.714 91.103 1.359 -1.973 81.747 164.616 2.887 170.513 1.823 -13.908 139.561 (Enter /mnt/data/applications/G09/g09/l716.exe) PT840.500S 2018-04-22T02:08:29.000+02:00 -18.73280 -14.04881 -14.01991 -9.99597 -9.91211 -9.90646 -9.89522 -9.89260 -9.88815 -9.88646 -9.88238 -0.95227 -0.88817 -0.79179 -0.73889 -0.67231 -0.65233 -0.62469 -0.56769 -0.53004 -0.49927 -0.48032 -0.46475 -0.46072 -0.44830 -0.43415 -0.41914 -0.37885 -0.35236 -0.34543 -0.34137 -0.31684 -0.30505 -0.30155 -0.28997 -0.28695 -0.28067 -0.26579 -0.25747 -0.22523 -0.21554 -0.20132 -0.02535 0.04920 0.06465 0.08147 0.09908 0.10242 0.11320 0.12043 0.12462 0.13130 0.13766 0.14371 0.14459 0.16686 0.17360 0.17451 0.18214 0.18678 0.20225 0.21037 0.22436 0.23186 0.25468 0.27051 0.27871 0.28288 0.29161 0.29860 0.30140 0.31993 0.32914 0.33667 0.37561 0.38265 0.39074 0.40196 0.42396 0.42722 0.43623 0.44448 0.45225 0.45930 0.46265 0.47681 0.48017 0.49291 0.49500 0.51381 0.52878 0.54238 0.54841 0.59033 0.61644 0.64059 0.66791 0.69630 0.76398 0.77545 0.82897 0.85805 0.86483 0.91704 0.92789 0.93930 0.94930 0.97177 1.00312 1.02557 1.03072 1.04976 1.08817 1.11658 1.12400 1.13615 1.18694 1.21352 1.22513 1.22658 1.26521 1.32375 1.39132 1.43498 1.47391 1.48881 1.70986 22.42485 22.52855 22.60146 22.62306 22.64829 22.67231 22.68285 22.68641 31.40544 31.47161 41.56504 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O N N C C C C C C C C H H H H H H H H H H H H H H -0.266539 -0.382712 -0.505491 -0.191849 -0.119970 -0.509267 -0.187102 -0.518619 -0.478113 -0.451871 0.180433 0.247146 0.235151 0.218314 0.265964 0.208124 0.199432 0.269064 0.203224 0.229188 0.227217 0.201296 0.318732 0.304205 0.304045 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 O N N C C C C C C C C -0.266539 -0.063980 0.102759 0.055297 0.115180 -0.024989 0.021022 -0.050122 -0.045701 -0.023359 0.180433 0.00000 -3.51796721e-01 8.16961134e-01 -3.17864986e-01 1.16713917e+02 7.13806713e-01 9.11031026e+01 1.35878603e+00 -1.97302470e+00 8.17468733e+01 -22.8525 -10.2358 -0.0003 0.0005 0.0006 18.3908 41.7787 83.6184 109.8002 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 40.5823 82.8583 109.7729 138.9677 202.7525 235.4113 267.7219 322.0587 352.0124 401.6667 441.9141 555.1844 574.8398 670.0176 719.9972 758.7696 769.6570 782.8398 800.1625 845.0601 871.7498 883.8807 924.5849 929.3784 941.4749 953.8721 962.2536 990.7694 1014.8244 1048.6980 1057.6611 1102.9144 1119.9800 1131.0158 1147.9410 1157.3591 1198.2028 1204.2485 1240.6991 1246.7387 1268.8580 1272.3525 1285.4374 1286.0925 1294.5565 1309.6610 1311.9281 1338.7374 1434.7259 1458.9239 1466.1258 1470.8314 1489.2606 1610.7507 1680.6894 2988.0341 2990.9197 3005.5778 3008.3071 3012.3021 3043.7702 3056.3494 3066.4258 3070.2351 3076.4826 3090.1412 3387.7159 3501.0945 3548.6259 5.0568 3.2137 3.7025 1.1860 2.4475 3.3442 3.6782 2.8955 3.4173 2.4351 1.7979 1.2886 3.0132 3.3308 4.6071 4.2094 3.1887 1.6758 1.5826 2.6450 2.7687 2.6406 2.2515 2.6225 2.4051 2.1068 1.6899 1.9846 2.0720 1.6086 1.6432 1.7978 1.2335 1.1153 1.9820 1.3864 1.4133 1.4984 1.9674 1.4281 1.3595 1.5692 1.1761 1.5414 1.4603 1.5343 1.5461 1.5834 1.6867 1.0886 1.0966 1.0845 1.1036 6.6766 1.0627 1.0831 1.0584 1.0619 1.0613 1.0611 1.1040 1.0887 1.0998 1.0976 1.1041 1.1057 1.0428 1.0984 1.0793 0.0049 0.0130 0.0263 0.0135 0.0593 0.1092 0.1553 0.1769 0.2495 0.2315 0.2069 0.2340 0.5866 0.8810 1.4071 1.4279 1.1129 0.6051 0.5970 1.1129 1.2397 1.2154 1.1340 1.3346 1.2561 1.1294 0.9219 1.1478 1.2573 1.0423 1.0830 1.2885 0.9116 0.8406 1.5388 1.0941 1.1955 1.2803 1.7843 1.3079 1.2896 1.4967 1.1450 1.5021 1.4419 1.5505 1.5679 1.6720 2.0457 1.3652 1.3888 1.3823 1.4421 10.2062 1.7687 5.6974 5.5782 5.6517 5.6590 5.6728 6.0259 5.9917 6.0927 6.0957 6.1570 6.2206 7.0512 7.9324 8.0080 1.6765 0.7559 4.7433 16.5357 2.4744 10.6165 18.1648 0.3825 17.8605 0.9831 1.2363 140.2376 14.7405 2.2771 1.9678 6.2182 2.6443 121.4638 7.6515 2.3442 4.8271 7.3656 4.9616 4.2096 11.9019 2.0392 1.8995 5.9261 1.9839 0.0157 3.9080 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